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BDBM50012662 CHEMBL3261075

SMILES: C[C@]1(Cn2cccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F

InChI Key: InChIKey=FZFJUKOAGOAQFB-NRFANRHFSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50012662   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012662
PNG
(CHEMBL3261075)
Show SMILES C[C@]1(Cn2cccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophe...


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50012662
PNG
(CHEMBL3261075)
Show SMILES C[C@]1(Cn2cccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)


ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012662
PNG
(CHEMBL3261075)
Show SMILES C[C@]1(Cn2cccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 1


(Homo sapiens)
BDBM50012662
PNG
(CHEMBL3261075)
Show SMILES C[C@]1(Cn2cccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
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n/an/a 490n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012662
PNG
(CHEMBL3261075)
Show SMILES C[C@]1(Cn2cccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
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antibodypedia
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PC cid
PC sid
PDB
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Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 h...


ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
More data for this
Ligand-Target Pair